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Adenosine, 5-methylthio- (3TMS)


Replica Mass Spectra of Adenosine, 5-methylthio- (3TMS)

replicalib entry datedetectionmethodspecies
1028 August 2012  MassBank GC 2010 Kusano 
1128 August 2012  MassBank GC 2010 Kusano 
617 March 2010 MS-TOFVAR5Solanum tuberosum
201 May 2001 MS-TOFM[EIGTMS]Reference Substance
717 March 2010 MS-TOFVAR5Brassica oleracea
1328 August 2012  MassBank GC 2010 Ara 
803 November 2010  Schomburg_GC_2010 
930 March 2011  Fiehn_GC_2010 
501 May 2001 MS-TOFM[EIGTMS]Standard Addition
1228 August 2012  MassBank GC 2010 Tsujimoto 
10 spectrum(a)
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Spectrum Details

analyteAdenosine, 5-methylthio- (3TMS)
analyte InChIInChI=1S/C20H39N5O3SSi3/c1-29-11-14-16(27-31(5,6)7)17(28-32(8,9)10)20(26-14)25-13-23-15-18(24-30(2,3)4)21-12-22-19(15)25/h12-14,16-17,20H,11H2,1-10H3,(H,21,22,24)/t14?,16-,17-,20-/m1/s1
analyte mass513.88
citationSchauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
authorsKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
lib entry date01 August 2002
metabolite roleMST
retention time (sec)2,423.04
retention index (VAR5 method, n-alkanes C10–C36)2,794.97 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality160 intensities
minimal m/z44
maximal m/z514
download JCAMP DXSpectrumJcampDx.ashx?id=471e740d-54f0-47ca-8f62-8111df81ee50
download MSPSpectrumMsp.ashx?id=471e740d-54f0-47ca-8f62-8111df81ee50


citationRoessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detectorMS-Quadm/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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